MMsINC Database Search


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MMsINC code: MMs01021910

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1c2n(c3c(c2nnc1NCCc1ccccc1)cccc3)CC

InChI:

InChI=1/C19H19N5/c1-2-24-16-11-7-6-10-15(16)17-18(24)21-19(23-22-17)20-13-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1195 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -5.59923	SlogP: 3.92037	Reactive groups: 0

Topological Properties
Globularity: 0.0364066	Sterimol/B1: 2.51129	Sterimol/B2: 3.05304	Sterimol/B3: 4.38544
Sterimol/B4: 8.08077	Sterimol/L: 18.7204

Surface and Volume Properties
Accessible surface: 596.678	Positive charged surface: 365.117	Negative charged surface: 226.592	Volume: 315.5
Hydrophobic surface: 490.982	Hydrophilic surface: 105.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.